[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 2-thiophen-2-ylquinoline-4-carboxylate

Systemtic Name: [(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 2-thiophen-2-ylquinoline-4-carboxylate Openeye Name: [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl] 2-(2-thienyl)quinoline-4-carboxylate CAS Name: 2-thiophen-2-yl-4-quinolinecarboxylic acid [(2S)-1-oxo-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl] ester IUPAC Name: [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl] 2-thiophen-2-ylquinoline-4-carboxylate Traditional Name: 2-(2-thienyl)cinchoninic acid [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C28H28N3O3S+ MolecularWeight: 486.60522

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CS5

Isomeric SMILES

C[C@@H](C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CS5

InChI

InChI=1S/C28H27N3O3S/c1-20(27(32)31-15-13-30(14-16-31)19-21-8-3-2-4-9-21)34-28(33)23-18-25(26-12-7-17-35-26)29-24-11-6-5-10-22(23)24/h2-12,17-18,20H,13-16,19H2,1H3/p+1/t20-/m0/s1